#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009935.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009935
loop_
_publ_author_name
'Hu, Guozhi'
'Holt, Elizabeth M.'
_publ_section_title
;
 Bis(tetrapropylammonium) hexachlorodicuprate(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1212
_journal_page_last               1214
_journal_paper_doi               10.1107/S0108270194001551
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H56 N2,Cl6 Cu2 '
_chemical_formula_sum            'C24 H56 Cl6 Cu2 N2'
_chemical_formula_weight         712.47
_chemical_name_common
;
    bis(tetrapropylammonium) hexachlorodicuprate(II)
;
_chemical_name_systematic
;
        bis(tetrapropylammonium) hexachlorodicuprate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXL-93 (Sheldrick, 1993)'
_cell_angle_alpha                100.120(10)
_cell_angle_beta                 106.37(2)
_cell_angle_gamma                113.30(2)
_cell_formula_units_Z            1
_cell_length_a                   9.368(2)
_cell_length_b                   9.382(2)
_cell_length_c                   11.881(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.690
_cell_measurement_theta_min      12.107
_cell_volume                     869.9(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-93(Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0225
_diffrn_reflns_av_sigmaI/netI    .0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4238
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        .01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  .967
_exptl_absorpt_correction_T_min  .720
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             374
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .604
_refine_diff_density_min         -.398
_refine_ls_extinction_coef       .0000(12)
_refine_ls_extinction_method     'SHELXL-93(Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment
'H-atom parameters refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          .0845
_refine_ls_R_factor_obs          .0467
_refine_ls_shift/esd_max         .269
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+1.4540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1300
_refine_ls_wR_factor_obs         .1040
_reflns_number_observed          2674
_reflns_number_total             3992
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            br1067.cif
_cod_data_source_block           holtcompound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.4540P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.4540P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        869.9(3)
_cod_database_code               2009935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cu(1) .05237(7) .94742(7) .87894(5) .0505(2) Uani d . 1 . Cu
Cl(1) .0810(2) 1.18365(14) 1.00336(12) .0614(3) Uani d . 1 . Cl
Cl(2) .2915(2) 1.0650(2) .85492(13) .0719(4) Uani d . 1 . Cl
Cl(3) -.0924(2) .7425(2) .70297(12) .0845(4) Uani d . 1 . Cl
N(1) .2973(4) .5097(4) .7414(3) .0443(8) Uani d . 1 . N
C(11) .1185(5) .3958(5) .6476(4) .0539(11) Uani d . 1 . C
H(11A) .0501(5) .4496(5) .6542(4) .065 Uiso calc R 1 . H
H(11B) .1201(5) .3814(5) .5652(4) .065 Uiso calc R 1 . H
C(12) .0327(6) .2276(6) .6593(5) .0722(14) Uani d . 1 . C
H(12A) .1014(6) .1733(6) .6567(5) .087 Uiso calc R 1 . H
H(12B) .0202(6) .2386(6) .7382(5) .087 Uiso calc R 1 . H
C(13) -.1379(7) .1261(7) .5550(6) .091(2) Uani d . 1 . C
H(13A) -.188(2) .0174(15) .560(2) .109 Uiso calc R 1 . H
H(13B) -.1257(8) .120(4) .4770(6) .109 Uiso calc R 1 . H
H(13C) -.2086(17) .176(3) .562(2) .109 Uiso calc R 1 . H
C(21) .3533(5) .6685(5) .7091(4) .0508(10) Uani d . 1 . C
H(21A) .3407(5) .6415(5) .6231(4) .061 Uiso calc R 1 . H
H(21B) .2772(5) .7127(5) .7160(4) .061 Uiso calc R 1 . H
C(22) .5300(6) .8001(6) .7866(5) .0698(14) Uani d . 1 . C
H(22A) .6071(6) .7546(6) .7886(5) .084 Uiso calc R 1 . H
H(22B) .5403(6) .8405(6) .8710(5) .084 Uiso calc R 1 . H
C(23) .5773(8) .9398(6) .7354(6) .084(2) Uani d . 1 . C
H(23A) .688(2) 1.0265(19) .7902(18) .101 Uiso calc R 1 . H
H(23B) .497(3) .980(3) .728(3) .101 Uiso calc R 1 . H
H(23C) .578(4) .9022(12) .6551(15) .101 Uiso calc R 1 . H
C(31) .3058(5) .5413(5) .8735(4) .0492(10) Uani d . 1 . C
H(31A) .2748(5) .4383(5) .8908(4) .059 Uiso calc R 1 . H
H(31B) .4221(5) .6155(5) .9291(4) .059 Uiso calc R 1 . H
C(32) .1969(7) .6122(7) .9051(5) .0663(13) Uani d . 1 . C
H(32A) .2254(7) .7157(7) .8889(5) .080 Uiso calc R 1 . H
H(32B) .0789(7) .5374(7) .8540(5) .080 Uiso calc R 1 . H
C(33) .2264(6) .6386(6) 1.0406(4) .0657(13) Uani d . 1 . C
H(33A) .159(3) .685(3) 1.0616(8) .079 Uiso calc R 1 . H
H(33B) .3434(9) .712(3) 1.0906(5) .079 Uiso calc R 1 . H
H(33C) .196(4) .5354(8) 1.0556(7) .079 Uiso calc R 1 . H
C(41) .4137(5) .4356(5) .7364(4) .0470(10) Uani d . 1 . C
H(41A) .5243(5) .5107(5) .8007(4) .056 Uiso calc R 1 . H
H(41B) .3721(5) .3348(5) .7564(4) .056 Uiso calc R 1 . H
C(42) .4342(7) .3974(7) .6152(4) .0678(13) Uani d . 1 . C
H(42A) .3248(7) .3233(7) .5492(4) .081 Uiso calc R 1 . H
H(42B) .4820(7) .4977(7) .5958(4) .081 Uiso calc R 1 . H
C(43) .5478(7) .3194(7) .6235(5) .0753(15) Uani d . 1 . C
H(43A) .559(3) .294(4) .5454(10) .090 Uiso calc R 1 . H
H(43B) .501(2) .220(2) .643(3) .090 Uiso calc R 1 . H
H(43C) .6571(14) .3942(17) .687(2) .090 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl(2) Cu(1) Cl(3) . 98.91(6) yes
Cl(2) Cu(1) Cl(1) . 96.17(5) yes
Cl(3) Cu(1) Cl(1) . 147.64(6) yes
Cl(2) Cu(1) Cl(1) 2_577 145.99(6) yes
Cl(3) Cu(1) Cl(1) 2_577 97.37(6) yes
Cl(1) Cu(1) Cl(1) 2_577 85.48(5) yes
Cu(1) Cl(1) Cu(1) 2_577 94.52(5) yes
C(41) N(1) C(11) . 111.7(3) yes
C(41) N(1) C(31) . 105.2(3) yes
C(11) N(1) C(31) . 111.6(3) yes
C(41) N(1) C(21) . 111.3(3) yes
C(11) N(1) C(21) . 105.8(3) yes
C(31) N(1) C(21) . 111.3(3) yes
C(12) C(11) N(1) . 116.5(4) yes
C(12) C(11) H(11A) . 108.2(3) no
N(1) C(11) H(11A) . 108.2(2) no
C(12) C(11) H(11B) . 108.2(3) no
N(1) C(11) H(11B) . 108.2(2) no
H(11A) C(11) H(11B) . 107.3 no
C(13) C(12) C(11) . 109.9(4) yes
C(13) C(12) H(12A) . 109.7(3) no
C(11) C(12) H(12A) . 109.7(3) no
C(13) C(12) H(12B) . 109.7(3) no
C(11) C(12) H(12B) . 109.7(3) no
H(12A) C(12) H(12B) . 108.2 no
C(12) C(13) H(13A) . 109.5(3) no
C(12) C(13) H(13B) . 109.5(3) no
H(13A) C(13) H(13B) . 109.5 no
C(12) C(13) H(13C) . 109.5(4) no
H(13A) C(13) H(13C) . 109.5 no
H(13B) C(13) H(13C) . 109.5 no
C(22) C(21) N(1) . 116.2(4) yes
C(22) C(21) H(21A) . 108.2(3) no
N(1) C(21) H(21A) . 108.2(2) no
C(22) C(21) H(21B) . 108.2(3) no
N(1) C(21) H(21B) . 108.2(2) no
H(21A) C(21) H(21B) . 107.4 no
C(21) C(22) C(23) . 111.0(4) yes
C(21) C(22) H(22A) . 109.4(3) no
C(23) C(22) H(22A) . 109.4(3) no
C(21) C(22) H(22B) . 109.4(3) no
C(23) C(22) H(22B) . 109.4(3) no
H(22A) C(22) H(22B) . 108.0 no
C(22) C(23) H(23A) . 109.5(3) no
C(22) C(23) H(23B) . 109.5(3) no
H(23A) C(23) H(23B) . 109.5 no
C(22) C(23) H(23C) . 109.5(3) no
H(23A) C(23) H(23C) . 109.47(6) no
H(23B) C(23) H(23C) . 109.5 no
C(32) C(31) N(1) . 117.0(3) yes
C(32) C(31) H(31A) . 108.0(3) no
N(1) C(31) H(31A) . 108.0(2) no
C(32) C(31) H(31B) . 108.0(3) no
N(1) C(31) H(31B) . 108.0(2) no
H(31A) C(31) H(31B) . 107.3 no
C(33) C(32) C(31) . 109.0(4) yes
C(33) C(32) H(32A) . 109.9(3) no
C(31) C(32) H(32A) . 109.9(3) no
C(33) C(32) H(32B) . 109.9(3) no
C(31) C(32) H(32B) . 109.9(3) no
H(32A) C(32) H(32B) . 108.3 no
C(32) C(33) H(33A) . 109.5(3) no
C(32) C(33) H(33B) . 109.5(3) no
H(33A) C(33) H(33B) . 109.5 no
C(32) C(33) H(33C) . 109.5(3) no
H(33A) C(33) H(33C) . 109.5 no
H(33B) C(33) H(33C) . 109.5 no
C(42) C(41) N(1) . 116.5(3) yes
C(42) C(41) H(41A) . 108.2(3) no
N(1) C(41) H(41A) . 108.2(2) no
C(42) C(41) H(41B) . 108.2(3) no
N(1) C(41) H(41B) . 108.2(2) no
H(41A) C(41) H(41B) . 107.3 no
C(43) C(42) C(41) . 110.1(4) yes
C(43) C(42) H(42A) . 109.6(3) no
C(41) C(42) H(42A) . 109.6(3) no
C(43) C(42) H(42B) . 109.6(3) no
C(41) C(42) H(42B) . 109.6(3) no
H(42A) C(42) H(42B) . 108.1 no
C(42) C(43) H(43A) . 109.5(3) no
C(42) C(43) H(43B) . 109.5(3) no
H(43A) C(43) H(43B) . 109.5 no
C(42) C(43) H(43C) . 109.5(3) no
H(43A) C(43) H(43C) . 109.5 no
H(43B) C(43) H(43C) . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) Cl(2) . 2.1979(14) yes
Cu(1) Cl(3) . 2.1983(15) yes
Cu(1) Cl(1) . 2.3076(14) yes
Cu(1) Cl(1) 2_577 2.3241(13) yes
Cl(1) Cu(1) 2_577 2.3241(13) yes
N(1) C(41) . 1.516(5) yes
N(1) C(11) . 1.517(5) yes
N(1) C(31) . 1.518(5) yes
N(1) C(21) . 1.529(5) yes
C(11) C(12) . 1.514(6) yes
C(11) H(11A) . .97 no
C(11) H(11B) . .97 no
C(12) C(13) . 1.504(7) yes
C(12) H(12A) . .97 no
C(12) H(12B) . .97 no
C(13) H(13A) . .96 no
C(13) H(13B) . .96 no
C(13) H(13C) . .96 no
C(21) C(22) . 1.496(6) yes
C(21) H(21A) . .97 no
C(21) H(21B) . .97 no
C(22) C(23) . 1.503(7) yes
C(22) H(22A) . .97 no
C(22) H(22B) . .97 no
C(23) H(23A) . .96 no
C(23) H(23B) . .96 no
C(23) H(23C) . .96 no
C(31) C(32) . 1.513(6) yes
C(31) H(31A) . .97 no
C(31) H(31B) . .97 no
C(32) C(33) . 1.511(7) yes
C(32) H(32A) . .97 no
C(32) H(32B) . .97 no
C(33) H(33A) . .96 no
C(33) H(33B) . .96 no
C(33) H(33C) . .96 no
C(41) C(42) . 1.506(6) yes
C(41) H(41A) . .97 no
C(41) H(41B) . .97 no
C(42) C(43) . 1.503(7) yes
C(42) H(42A) . .97 no
C(42) H(42B) . .97 no
C(43) H(43A) . .96 no
C(43) H(43B) . .96 no
C(43) H(43C) . .96 no
